# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eb11ca71-a061-4556-9182-4561726048fd/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for K2Be3Zn2F12 / P2_13 (198) / materials id 6372](https://mdr.nims.go.jp/datasets/aa62456e-bf39-48fa-93af-230a8ceb7567)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Be F K Zn   1.0     9.9771145499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9771145499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9771145499999996 Be F K Zn  12  48   8   8Direct   0.6270785500000000  0.4620177600000000  0.2716276300000000   0.8729214500000000  0.5379822399999998  0.7716276300000000   0.3729214500000000  0.9620177600000001  0.2283723700000000   0.1270785500000000  0.0379822400000000  0.7283723700000000   0.9620177600000001  0.2283723700000000  0.3729214500000000   0.7283723700000000  0.1270785500000000  0.0379822400000000   0.2283723700000000  0.3729214500000000  0.9620177600000001   0.5379822399999998  0.7716276300000000  0.8729214500000000   0.7716276300000000  0.8729214500000000  0.5379822399999998   0.0379822400000000  0.7283723700000000  0.1270785500000000   0.4620177600000000  0.2716276300000000  0.6270785500000000   0.2716276300000000  0.6270785500000000  0.4620177600000000   0.4191014600000000  0.6566616900000000  0.4959536200000000   0.4252993100000000  0.8158669600000000  0.2414594900000000   0.0747006900000000  0.1841330400000000  0.7414594900000000   0.8158669600000000  0.2414594900000000  0.4252993100000000   0.9761668500000000  0.4423080300000000  0.7030652200000000   0.5238331500000000  0.5576919700000000  0.2030652200000000   0.2030652200000000  0.5238331500000000  0.5576919700000000   0.5576919700000000  0.2030652200000000  0.5238331500000000   0.9423080300000000  0.7969347800000000  0.0238331500000000   0.7030652200000000  0.9761668500000000  0.4423080300000000   0.4423080300000000  0.7030652200000000  0.9761668500000000   0.2969347800000000  0.4761668500000000  0.0576919700000000   0.7969347800000000  0.0238331500000000  0.9423080300000000   0.0576919700000000  0.2969347800000000  0.4761668500000000   0.0238331500000000  0.9423080300000000  0.7969347800000000   0.4761668500000000  0.0576919700000000  0.2969347800000000   0.6566616900000000  0.4959536200000000  0.4191014600000000   0.9252993100000000  0.6841330400000001  0.7585405100000000   0.4959536200000000  0.4191014600000000  0.6566616900000000   0.0040463800000000  0.5808985400000000  0.1566616900000000   0.9191014600000000  0.8433383100000000  0.5040463800000000   0.5040463800000000  0.9191014600000000  0.8433383100000000   0.0808985400000000  0.3433383100000000  0.9959536200000000   0.5808985400000000  0.1566616900000000  0.0040463800000000   0.9959536200000000  0.0808985400000000  0.3433383100000000   0.1566616900000000  0.0040463800000000  0.5808985400000000   0.3433383100000000  0.9959536200000000  0.0808985400000000   0.8433383100000000  0.5040463800000000  0.9191014600000000   0.7589204300000000  0.4864306300000000  0.1923863400000000   0.1923863400000000  0.7589204300000000  0.4864306300000000   0.4864306300000000  0.1923863400000000  0.7589204300000000   0.0135693700000000  0.8076136600000000  0.2589204300000000   0.6923863400000000  0.7410795700000000  0.5135693700000000   0.5135693700000000  0.6923863400000000  0.7410795700000000   0.3076136600000000  0.2410795700000000  0.9864306300000000   0.8076136600000000  0.2589204300000000  0.0135693700000000   0.9864306300000000  0.3076136600000000  0.2410795700000000   0.2589204300000000  0.0135693700000000  0.8076136600000000   0.2410795700000000  0.9864306300000000  0.3076136600000000   0.7410795700000000  0.5135693700000000  0.6923863400000000   0.5747006900000000  0.3158669600000000  0.2585405100000000   0.2585405100000000  0.5747006900000000  0.3158669600000000   0.3158669600000000  0.2585405100000000  0.5747006900000000   0.1841330400000000  0.7414594900000000  0.0747006900000000   0.7585405100000000  0.9252993100000000  0.6841330400000001   0.7414594900000000  0.0747006900000000  0.1841330400000000   0.2414594900000000  0.4252993100000000  0.8158669600000000   0.6841330400000001  0.7585405100000000  0.9252993100000000   0.0626274900000000  0.0626274900000000  0.0626274900000000   0.4373725100000000  0.9373725100000000  0.5626274900000000   0.5626274900000000  0.4373725100000000  0.9373725100000000   0.9373725100000000  0.5626274900000000  0.4373725100000000   0.2969165800000000  0.2969165800000000  0.2969165800000000   0.2030834200000000  0.7030834200000000  0.7969165800000000   0.7969165800000000  0.2030834200000000  0.7030834200000000   0.7030834200000000  0.7969165800000000  0.2030834200000000   0.5842940100000000  0.5842940100000000  0.5842940100000000   0.9157059900000000  0.4157059900000000  0.0842940100000000   0.0842940100000000  0.9157059900000000  0.4157059900000000   0.4157059900000000  0.0842940100000000  0.9157059900000000   0.8489327200000000  0.8489327200000000  0.8489327200000000   0.6510672800000000  0.1510672800000000  0.3489327200000000   0.3489327200000000  0.6510672800000000  0.1510672800000000   0.1510672800000000  0.3489327200000000  0.6510672800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000